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PUBCHEM-ZINC02017628

 MMsINC code: MMs02853361
Type: Neutral
Formula: C18H22ClNO
SMILES:   Clc1ccc(cc1)C(O)CCN(CCc1ccccc1)C
InChI:   InChI=1/C18H22ClNO/c1-20(13-11-15-5-3-2-4-6-15)14-12-18(21)16-7-9-17(19)10-8-16/h2-10,18,21H,11-14H2,1H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.833 g/mol  logS: -3.81922  SlogP: 4.03347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414553  Sterimol/B1: 2.16221  Sterimol/B2: 2.64267  Sterimol/B3: 4.71251
  Sterimol/B4: 5.8816  Sterimol/L: 19.7109 
 
 Surface and Volume Properties
  Accessible surface: 585.662  Positive charged surface: 344.893  Negative charged surface: 240.769  Volume: 310.5
  Hydrophobic surface: 549.027  Hydrophilic surface: 36.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02853362
PUBCHEM-ZINC02017628